2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile

C51H50N10O6S — CID 144646360

About 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile

2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 144646360) has the molecular formula C51H50N10O6S and a molecular weight of 931.09 g/mol. Its IUPAC name is 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 144646360
• Molecular Formula: C51H50N10O6S
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.36
• IUPAC Name: 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC(COc2ncncc2-c2ccc(Oc3ccccc3)cc2)CC1.C=C(C#N)S(=O)(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
• InChI: InChI=1S/C26H24N4O3.C25H26N6O3S/c1-19(15-27)26(31)30-13-11-20(12-14-30)17-32-25-24(16-28-18-29-25)21-7-9-23(10-8-21)33-22-5-3-2-4-6-22;1-18(15-26)35(32,33)31-13-11-19(12-14-31)16-28-25-23(24(27)29-17-30-25)20-7-9-22(10-8-20)34-21-5-3-2-4-6-21/h2-10,16,18,20H,1,11-14,17H2;2-10,17,19H,1,11-14,16H2,(H3,27,28,29,30)
• InChIKey: CXZZWXBKRKRXSH-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 222.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile (CID 144646360) is 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile.

What is the SMILES notation for 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile?

The canonical SMILES for 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC(COc2ncncc2-c2ccc(Oc3ccccc3)cc2)CC1.C=C(C#N)S(=O)(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1.

What is the InChIKey of 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile?

The InChIKey is CXZZWXBKRKRXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3.C25H26N6O3S/c1-19(15-27)26(31)30-13-11-20(12-14-30)17-32-25-24(16-28-18-29-25)21-7-9-23(10-8-21)33-22-5-3-2-4-6-22;1-18(15-26)35(32,33)31-13-11-19(12-14-31)16-28-25-23(24(27)29-17-30-25)20-7-9-22(10-8-20)34-21-5-3-2-4-6-21/h2-10,16,18,20H,1,11-14,17H2;2-10,17,19H,1,11-14,16H2,(H3,27,28,29,30).

What are the key properties of 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile?

2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 931.09 g/mol, XLogP of 8.64, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 144646360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).